3-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 836648
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(C(=O)NC)C(N(C/C(=C/c1occc1)/C)C)C
• Canonical SMILES: CNC(=O)CC(N(C/C(=C/c1ccco1)/C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-11(8-13-6-5-7-18-13)10-16(4)12(2)9-14(17)15-3/h5-8,12H,9-10H2,1-4H3,(H,15,17)/b11-8+
• InChIKey: JZRQECKARZWXTO-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8203707
• LogD (pH = 7.4): -0.22320713
• Log P: 1.3764707
• Molar Refractivity: 73.5139 cm^3
• Polarizability: 28.175526 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.58
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6